PubChemLite - [(2r,4s,10r,11s)-10,11-diacetyloxy-4-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate (C21H28O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2[C@](C[C@@H]1O)(C3([C@@H]([C@H](C(C34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C21H28O9/c1-10-6-15-20(7-14(10)25,8-26-11(2)22)19(5)17(29-13(4)24)16(28-12(3)23)18(30-15)21(19)9-27-21/h6,14-18,25H,7-9H2,1-5H3/t14-,15?,16+,17+,18?,19?,20+,21?/m0/s1

InChIKey

ILEMKIHPSTWKCL-ZPINLZBZSA-N

Compound name

[(2R,4S,10R,11S)-10,11-diacetyloxy-4-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	425.18062	192.3
[M+Na]+	447.16256	200.3
[M-H]-	423.16606	198.7
[M+NH4]+	442.20716	204.6
[M+K]+	463.13650	202.1
[M+H-H2O]+	407.17060	190.5
[M+HCOO]-	469.17154	199.2
[M+CH3COO]-	483.18719	226.9
[M+Na-2H]-	445.14801	195.0
[M]+	424.17279	203.7
[M]-	424.17389	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.18062

192.3

[M+Na]+

447.16256

200.3

[M-H]-

423.16606

198.7

[M+NH4]+

442.20716

204.6

[M+K]+

463.13650

202.1

[M+H-H2O]+

407.17060

190.5

[M+HCOO]-

469.17154

199.2

[M+CH3COO]-

483.18719

226.9

[M+Na-2H]-

445.14801

195.0

[M]+

424.17279

203.7

[M]-

424.17389

203.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[(2r,4s,10r,11s)-10,11-diacetyloxy-4-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe